Novel nanobuds from the combination of B12N12 nanocage and carbon nanotube: Design and DFT study

In this research, carbon nanotubes and B12N12 nanocage were combined together and, in different configurations, a covalent bond between them was created to design new nanobuds. After optimizing the designed structures, their vibration frequency was calculated to ensure the absence of imaginary frequencies. Also, the relative energy of the structures was calculated and used to analyze the relative population of different configurations and showed that about 99 % of the molecules belong to a specific configuration (configuration B) and about 1 % belong to another configuration (configuration C). Consequently, the population of other configurations can be ignored. To further investigate the stability of structures, it was shown that configuration B has the highest cohesive energy and the most stability. It was clearly shown that the designed nanobuds have electrical properties similar to nanotubes and higher electrical conductivity than B12N12, and the electric charge transfer from B12N12 to nanotubes been taken place. Polarizability and superpolarizability, which indicate linear and nonlinear optical properties, were calculated. it was shown that the hybridization of B12N12 and carbon nanotubes and the creation of nanobuds improve the linear and nonlinear optical properties to a great extent. Finally, it was shown that similar to the parent nanotube, the nanobuds absorb light in the visible region, while B12N12 absorbs light in the UV region. The resulting nanobuds have more absorption lines than nanotubes and thus, their optical activity is even improved compared to nanotubes.